4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane

C14H19BrClNO3S — CID 114363592

IUPAC4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
SMILESCc1cc(CCl)cc(S(=O)(=O)N2CCCOC(C)C2)c1Br
InChIInChI=1S/C14H19BrClNO3S/c1-10-6-12(8-16)7-13(14(10)15)21(18,19)17-4-3-5-20-11(2)9-17/h6-7,11H,3-5,8-9H2,1-2H3
InChIKeyZCOFWFRLNRWPJB-UHFFFAOYSA-N
MW396.73 g/mol
LogP3.30
Rot. Bonds3

About 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane

4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane (PubChem CID 114363592) has the molecular formula C14H19BrClNO3S and a molecular weight of 396.73 g/mol. Its IUPAC name is 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
PubChem CID114363592
Molecular FormulaC14H19BrClNO3S
Molecular Weight396.73 g/mol
Exact Mass395.00
IUPAC Name4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
SMILESCc1cc(CCl)cc(S(=O)(=O)N2CCCOC(C)C2)c1Br
InChIInChI=1S/C14H19BrClNO3S/c1-10-6-12(8-16)7-13(14(10)15)21(18,19)17-4-3-5-20-11(2)9-17/h6-7,11H,3-5,8-9H2,1-2H3
InChIKeyZCOFWFRLNRWPJB-UHFFFAOYSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.73
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane
CID 114363626
4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 80708119
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine
CID 114363641
2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 103077465
(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine
CID 104961513
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,4-dimethylpiperidine
CID 114363469
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine
CID 114363719
[5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine
CID 82879496
4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 62967481
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine
CID 114363666
[3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol
CID 102704043

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane (CID 114363592) is 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane is Cc1cc(CCl)cc(S(=O)(=O)N2CCCOC(C)C2)c1Br.
What is the InChIKey of 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane?
The InChIKey is ZCOFWFRLNRWPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO3S/c1-10-6-12(8-16)7-13(14(10)15)21(18,19)17-4-3-5-20-11(2)9-17/h6-7,11H,3-5,8-9H2,1-2H3.
What are the key properties of 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane?
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane has a molecular weight of 396.73 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane is sourced from PubChem (CID 114363592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).